Surfactant pKa Calculations using Molecular Dynamics Simulations
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DOI: 10.1016/j.bpj.2016.11.2821
Abstract: The protonation state for ionizable surfactants is crucial for self-assembly, phase behavior, and morphology. For example, oleic acid forms vesicles at intermediate pH conditions (∼7-9), micelles at high pH, and oil phases at low pH.… read more here.
Keywords: molecular dynamics; using molecular; surfactant pka; pka calculations ... See more keywords